benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H20N2O6S — CID 54348171

IUPACbenzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC[C@H](N)C(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20N2O6S/c1-14(2,3)21-13(18)16-9-11(15)12(17)22-23(19,20)10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyUDTSUGWEIDIWGA-NSHDSACASA-N
MW344.39 g/mol
LogP0.77
Rot. Bonds5

About benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54348171) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID54348171
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Namebenzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC[C@H](N)C(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20N2O6S/c1-14(2,3)21-13(18)16-9-11(15)12(17)22-23(19,20)10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyUDTSUGWEIDIWGA-NSHDSACASA-N
XLogP0.77
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
tert-butyl N-[(2R)-2-amino-3-oxobutyl]carbamate
CID 170234011
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[2-amino-3-(2-hydroxyphenyl)propyl]carbamate
CID 84729781
tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate
CID 174367190
benzenesulfonyl 2-amino-2-phenylacetate
CID 88833144
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 67601329

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54348171) is benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC[C@H](N)C(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UDTSUGWEIDIWGA-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-14(2,3)21-13(18)16-9-11(15)12(17)22-23(19,20)10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 344.39 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54348171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).